9-N,9-N,21-N-triphenyl-21-N-(9-phenylcarbazol-2-yl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine

C62H40BN3O2 — CID 153312277

IUPAC9-N,9-N,21-N-triphenyl-21-N-(9-phenylcarbazol-2-yl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine
SMILESc1ccc(N(c2ccccc2)c2cc3c(c4ccccc24)B2c4c(cccc4Oc4cc(N(c5ccccc5)c5ccc6c7ccccc7n(-c7ccccc7)c6c5)c5ccccc5c42)O3)cc1
InChIInChI=1S/C62H40BN3O2/c1-5-20-41(21-6-1)64(42-22-7-2-8-23-42)54-39-58-60(50-31-15-13-29-47(50)54)63-61-51-32-16-14-30-48(51)55(40-59(61)68-57-35-19-34-56(67-58)62(57)63)65(43-24-9-3-10-25-43)45-36-37-49-46-28-17-18-33-52(46)66(53(49)38-45)44-26-11-4-12-27-44/h1-40H
InChIKeyAKCDHHOERJBXGV-UHFFFAOYSA-N
MW869.83 g/mol
LogP14.76
Rot. Bonds7

About 9-N,9-N,21-N-triphenyl-21-N-(9-phenylcarbazol-2-yl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine

9-N,9-N,21-N-triphenyl-21-N-(9-phenylcarbazol-2-yl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine (PubChem CID 153312277) has the molecular formula C62H40BN3O2 and a molecular weight of 869.83 g/mol. Its IUPAC name is 9-N,9-N,21-N-triphenyl-21-N-(9-phenylcarbazol-2-yl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine.

Molecular Properties

Compound Name9-N,9-N,21-N-triphenyl-21-N-(9-phenylcarbazol-2-yl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine
PubChem CID153312277
Molecular FormulaC62H40BN3O2
Molecular Weight869.83 g/mol
Exact Mass869.32
IUPAC Name9-N,9-N,21-N-triphenyl-21-N-(9-phenylcarbazol-2-yl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine
SMILESc1ccc(N(c2ccccc2)c2cc3c(c4ccccc24)B2c4c(cccc4Oc4cc(N(c5ccccc5)c5ccc6c7ccccc7n(-c7ccccc7)c6c5)c5ccccc5c42)O3)cc1
InChIInChI=1S/C62H40BN3O2/c1-5-20-41(21-6-1)64(42-22-7-2-8-23-42)54-39-58-60(50-31-15-13-29-47(50)54)63-61-51-32-16-14-30-48(51)55(40-59(61)68-57-35-19-34-56(67-58)62(57)63)65(43-24-9-3-10-25-43)45-36-37-49-46-28-17-18-33-52(46)66(53(49)38-45)44-26-11-4-12-27-44/h1-40H
InChIKeyAKCDHHOERJBXGV-UHFFFAOYSA-N
XLogP14.76
TPSA29.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.83
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 9-N,9-N,21-N-triphenyl-21-N-(9-phenylcarbazol-2-yl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

15-methyl-N,N,22-triphenyl-12,18-dioxa-22-aza-1-boraoctacyclo[15.14.1.02,11.03,8.013,32.019,31.021,29.023,28]dotriaconta-2(11),3,5,7,9,13,15,17(32),19,21(29),23,25,27,30-tetradecaen-9-amine
CID 149034665
8-N,8-N,28-N,28-N,11,25-hexakis-phenyl-15,21-dioxa-11,25-diaza-1-boranonacyclo[18.14.1.02,14.04,12.05,10.016,35.022,34.024,32.026,31]pentatriaconta-2,4(12),5(10),6,8,13,16(35),17,19,22,24(32),26(31),27,29,33-pentadecaene-8,28-diamine
CID 144879229
5-N,17-N-diphenyl-5-N,17-N-bis(9-phenylcarbazol-1-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-5,17-diamine
CID 144878796
N,N,16-triphenyl-22-oxa-16-aza-1-boraoctacyclo[15.15.1.02,15.03,8.09,14.021,33.023,32.026,31]tritriaconta-2(15),3,5,7,9,11,13,17(33),18,20,23(32),24,26,28,30-pentadecaen-25-amine
CID 146833173
21-N-naphthalen-1-yl-9-N,9-N,21-N-triphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine
CID 153312279
N,N,18-triphenyl-12-oxa-18-aza-1-borahexacyclo[11.11.1.02,11.03,8.017,25.019,24]pentacosa-2(11),3,5,7,9,13,15,17(25),19,21,23-undecaen-9-amine
CID 148670906
5,7-bis(8,14,22-trioxa-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-yl)indolo[2,3-b]carbazole
CID 158422664
2-chloro-1-N,3-N-diphenyl-1-N-[3-(N-phenylanilino)phenyl]-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine
CID 118220371
9-N,21-N-di(dibenzofuran-1-yl)-9-N,21-N-diphenyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine
CID 147074089
N-(3-naphthalen-1-ylnaphthalen-2-yl)-N,9-diphenylcarbazol-2-amine
CID 176588168
1-N,7-N-diphenyl-1-N,7-N-bis(9-phenylcarbazol-3-yl)chrysene-1,7-diamine
CID 170410725
N-[4-[4-(N-dibenzofuran-2-yl-4-phenylanilino)phenyl]naphthalen-1-yl]-N,9-diphenylcarbazol-2-amine
CID 171057527

Frequently Asked Questions

What is the IUPAC name of 9-N,9-N,21-N-triphenyl-21-N-(9-phenylcarbazol-2-yl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine?
The IUPAC name of 9-N,9-N,21-N-triphenyl-21-N-(9-phenylcarbazol-2-yl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine (CID 153312277) is 9-N,9-N,21-N-triphenyl-21-N-(9-phenylcarbazol-2-yl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine.
What is the SMILES notation for 9-N,9-N,21-N-triphenyl-21-N-(9-phenylcarbazol-2-yl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine?
The canonical SMILES for 9-N,9-N,21-N-triphenyl-21-N-(9-phenylcarbazol-2-yl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine is c1ccc(N(c2ccccc2)c2cc3c(c4ccccc24)B2c4c(cccc4Oc4cc(N(c5ccccc5)c5ccc6c7ccccc7n(-c7ccccc7)c6c5)c5ccccc5c42)O3)cc1.
What is the InChIKey of 9-N,9-N,21-N-triphenyl-21-N-(9-phenylcarbazol-2-yl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine?
The InChIKey is AKCDHHOERJBXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40BN3O2/c1-5-20-41(21-6-1)64(42-22-7-2-8-23-42)54-39-58-60(50-31-15-13-29-47(50)54)63-61-51-32-16-14-30-48(51)55(40-59(61)68-57-35-19-34-56(67-58)62(57)63)65(43-24-9-3-10-25-43)45-36-37-49-46-28-17-18-33-52(46)66(53(49)38-45)44-26-11-4-12-27-44/h1-40H.
What are the key properties of 9-N,9-N,21-N-triphenyl-21-N-(9-phenylcarbazol-2-yl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine?
9-N,9-N,21-N-triphenyl-21-N-(9-phenylcarbazol-2-yl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine has a molecular weight of 869.83 g/mol, XLogP of 14.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,9-N,21-N-triphenyl-21-N-(9-phenylcarbazol-2-yl)-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene-9,21-diamine is sourced from PubChem (CID 153312277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).